1'-(cyclopropylmethyl)-5'-(2,4-difluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

C22H19F2NO4 — CID 46870282

IUPAC1'-(cyclopropylmethyl)-5'-(2,4-difluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C(c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1)c1ccc(F)cc1F
InChIInChI=1S/C22H19F2NO4/c23-15-5-6-16(18(24)11-15)20(26)14-4-7-19-17(10-14)22(28-8-1-9-29-22)21(27)25(19)12-13-2-3-13/h4-7,10-11,13H,1-3,8-9,12H2
InChIKeyOEALVBXEBNSVNB-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.54
Rot. Bonds4

About 1'-(cyclopropylmethyl)-5'-(2,4-difluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

1'-(cyclopropylmethyl)-5'-(2,4-difluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 46870282) has the molecular formula C22H19F2NO4 and a molecular weight of 399.39 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-5'-(2,4-difluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-5'-(2,4-difluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID46870282
Molecular FormulaC22H19F2NO4
Molecular Weight399.39 g/mol
Exact Mass399.13
IUPAC Name1'-(cyclopropylmethyl)-5'-(2,4-difluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C(c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1)c1ccc(F)cc1F
InChIInChI=1S/C22H19F2NO4/c23-15-5-6-16(18(24)11-15)20(26)14-4-7-19-17(10-14)22(28-8-1-9-29-22)21(27)25(19)12-13-2-3-13/h4-7,10-11,13H,1-3,8-9,12H2
InChIKeyOEALVBXEBNSVNB-UHFFFAOYSA-N
XLogP3.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-5'-(2,4-difluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(cyclopropylmethyl)-5'-(2,4-difluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 46870282) is 1'-(cyclopropylmethyl)-5'-(2,4-difluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(cyclopropylmethyl)-5'-(2,4-difluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(cyclopropylmethyl)-5'-(2,4-difluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C(c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1)c1ccc(F)cc1F.
What is the InChIKey of 1'-(cyclopropylmethyl)-5'-(2,4-difluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is OEALVBXEBNSVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO4/c23-15-5-6-16(18(24)11-15)20(26)14-4-7-19-17(10-14)22(28-8-1-9-29-22)21(27)25(19)12-13-2-3-13/h4-7,10-11,13H,1-3,8-9,12H2.
What are the key properties of 1'-(cyclopropylmethyl)-5'-(2,4-difluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(cyclopropylmethyl)-5'-(2,4-difluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 399.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-5'-(2,4-difluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 46870282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).